azepan-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone

C12H18N4O3 — CID 841601

IUPACazepan-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone
SMILESCCn1cc([N+](=O)[O-])c(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C12H18N4O3/c1-2-15-9-10(16(18)19)11(13-15)12(17)14-7-5-3-4-6-8-14/h9H,2-8H2,1H3
InChIKeyJFKFRTBHXPYXHA-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.83
Rot. Bonds3

About azepan-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone

azepan-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone (PubChem CID 841601) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is azepan-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone
PubChem CID841601
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Nameazepan-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone
SMILESCCn1cc([N+](=O)[O-])c(C(=O)N2CCCCCC2)n1
InChIInChI=1S/C12H18N4O3/c1-2-15-9-10(16(18)19)11(13-15)12(17)14-7-5-3-4-6-8-14/h9H,2-8H2,1H3
InChIKeyJFKFRTBHXPYXHA-UHFFFAOYSA-N
XLogP1.83
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone?
The IUPAC name of azepan-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone (CID 841601) is azepan-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone.
What is the SMILES notation for azepan-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone?
The canonical SMILES for azepan-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone is CCn1cc([N+](=O)[O-])c(C(=O)N2CCCCCC2)n1.
What is the InChIKey of azepan-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone?
The InChIKey is JFKFRTBHXPYXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-2-15-9-10(16(18)19)11(13-15)12(17)14-7-5-3-4-6-8-14/h9H,2-8H2,1H3.
What are the key properties of azepan-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone?
azepan-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone has a molecular weight of 266.30 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(1-ethyl-4-nitropyrazol-3-yl)methanone is sourced from PubChem (CID 841601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).